Robocrystallographer: automated crystal structure text descriptions and analysis
Abstract
Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)
- OSTI Identifier:
- 1656534
- Grant/Contract Number:
- AC02-05CH11231; KC23MP
- Resource Type:
- Accepted Manuscript
- Journal Name:
- MRS Communications
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 2159-6859
- Publisher:
- Materials Research Society - Cambridge University Press
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Ganose, Alex M., and Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis. United States: N. p., 2019.
Web. https://doi.org/10.1557/mrc.2019.94.
Ganose, Alex M., & Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis. United States. https://doi.org/10.1557/mrc.2019.94
Ganose, Alex M., and Jain, Anubhav. Mon .
"Robocrystallographer: automated crystal structure text descriptions and analysis". United States. https://doi.org/10.1557/mrc.2019.94. https://www.osti.gov/servlets/purl/1656534.
@article{osti_1656534,
title = {Robocrystallographer: automated crystal structure text descriptions and analysis},
author = {Ganose, Alex M. and Jain, Anubhav},
abstractNote = {Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.},
doi = {10.1557/mrc.2019.94},
journal = {MRS Communications},
number = 3,
volume = 9,
place = {United States},
year = {2019},
month = {7}
}
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